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N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline

C28H31F3N2O — CID 122182824

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
SMILESCN(C)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3
InChIKeyAYHSCBGJZCCERQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.28
Rot. Bonds7

About N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline

N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline (PubChem CID 122182824) has the molecular formula C28H31F3N2O and a molecular weight of 468.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
PubChem CID122182824
Molecular FormulaC28H31F3N2O
Molecular Weight468.56 g/mol
Exact Mass468.24
IUPAC NameN,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
SMILESCN(C)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3
InChIKeyAYHSCBGJZCCERQ-UHFFFAOYSA-N
XLogP6.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline (CID 122182824) is N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline is CN(C)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The InChIKey is AYHSCBGJZCCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline has a molecular weight of 468.56 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 122182824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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